ID: ALA1096408
PubChem CID: 46887764
Max Phase: Preclinical
Molecular Formula: C25H28O5
Molecular Weight: 408.49
Molecule Type: Small molecule
Associated Items:
Synonyms: Erythribyssin L | Erythribyssin L|CHEMBL1096408|BDBM50317437
Canonical SMILES: CC(C)=CCc1c(O)ccc2c1O[C@H]1c3cc4c(cc3OC[C@@H]21)OC(C)(C)C(O)C4
Standard InChI: InChI=1S/C25H28O5/c1-13(2)5-6-16-19(26)8-7-15-18-12-28-21-11-20-14(10-22(27)25(3,4)30-20)9-17(21)24(18)29-23(15)16/h5,7-9,11,18,22,24,26-27H,6,10,12H2,1-4H3/t18-,22?,24-/m0/s1
Standard InChI Key: HAOOQCMPFMLAJM-HRKCMRQESA-N
Molfile:
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
6.0456 -9.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0438 -7.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7573 -7.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7561 -8.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1929 -7.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4734 -7.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1917 -8.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4702 -9.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6382 -9.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8055 -9.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4630 -10.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9439 -10.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7673 -10.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1074 -9.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6244 -9.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9006 -8.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7523 -9.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2477 -11.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3328 -8.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3370 -7.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 -7.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 -7.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9070 -8.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 -9.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 -8.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -7.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 -9.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5388 -11.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7161 -11.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3113 -12.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4886 -12.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7292 -12.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0
14 15 2 0
15 10 1 0
5 6 1 0
7 16 1 6
7 8 1 0
8 17 1 6
2 20 1 0
13 18 1 0
19 20 2 0
3 4 1 0
19 1 1 0
8 9 1 0
9 11 1 0
7 10 1 0
1 4 2 0
19 24 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
10 11 2 0
22 26 1 0
3 2 2 0
23 27 1 0
11 12 1 0
12 28 1 0
3 6 1 0
28 29 1 0
12 13 2 0
29 30 2 0
4 8 1 0
30 31 1 0
13 14 1 0
30 32 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 408.49 | Molecular Weight (Monoisotopic): 408.1937 | AlogP: 4.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.36 | CX Basic pKa: ┄ | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: 2.98 |
| 1. Nguyen PH, Nguyen TN, Kang KW, Ndinteh DT, Mbafor JT, Kim YR, Oh WK.. (2010) Prenylated pterocarpans as bacterial neuraminidase inhibitors., 18 (9): [PMID:20363636] [10.1016/j.bmc.2010.03.005] |
Source(1):